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Issue 19, 2019
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Ab initio computation for solid-state 31P NMR of inorganic phosphates: revisiting X-ray structures

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Abstract

The complete 31P NMR chemical shift tensors for 22 inorganic phosphates obtained from ab initio computation are found to correspond closely to experimentally obtained parameters. Further improvement was found when structures determined by diffraction were geometry optimized. Besides aiding in spectral assignment, the cases where correspondence is significantly improved upon geometry optimization point to the crystal structures requiring correction.

Graphical abstract: Ab initio computation for solid-state 31P NMR of inorganic phosphates: revisiting X-ray structures

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Publication details

The article was received on 13 Mar 2019, accepted on 26 Apr 2019 and first published on 03 May 2019


Article type: Paper
DOI: 10.1039/C9CP01420A
Phys. Chem. Chem. Phys., 2019,21, 10070-10074

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    Ab initio computation for solid-state 31P NMR of inorganic phosphates: revisiting X-ray structures

    K. Pilar, Z. Deng, M. B. Preefer, J. A. Cooley, R. Clément, R. Seshadri and A. K. Cheetham, Phys. Chem. Chem. Phys., 2019, 21, 10070
    DOI: 10.1039/C9CP01420A

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